Project ID: plumID:20.025
Name: The role of water in host-guest interaction
Archive: https://github.com/gilgalad33/Deep-LDA_LigandBinding_SAMPL5/archive/master.zip (browse)
Keywords: ligand binding, water, opes, SAMPL5
PLUMED version: 2.5-dev
Contributor: Valerio Rizzi
Submitted on: 14 Sep 2020
PLUMED input files
Last tested: 23 Sep 2020, 15:24:42
Project description and instructions
This egg contains the input files for replicating ligand binding simulations from the SAMPL5 challenge with a Deep-LDA CV. The CV focuses on accelerating the water throughout the binding/unbinding events. For more information about Deep-LDA, we refer to plumID:20.004. The CVs were trained with Pytorch version 1.4 and the simulations were run with Gromacs 2019.4.
[v1] 14 Sep 2020: original submission
Click on the image below and get the code to add the badge to your website!